RT Journal Article
T1 Bulk and Liquid–Vapor Interface of Pyrrolidinium-Based Ionic Liquids: A Molecular Simulation Study
A1 Paredes, Xavier
A1 Fernández Pérez, Josefa
A1 Pádua, Agílio A.H.
A1 Malfreyt, Patrice
A1 Malberg, Friedrich
A1 Kichner, Barbara
A1 Pensado, Alfonso S.
K1 Anions
K1 Cations
K1 Interfaces
K1 Solvents
K1 Surface tension
AB Using molecular dynamics simulations, we have studied the structure of three 1-butyl-1-methylpyrrolidinium ionic liquids whose anions are triflate, bis(trifluoromethanesulfonyl)imide, and tris(pentafluoroethyl)trifluorophosphate. The structure of the bulk phase of the three ionic liquids has been interpreted using radial and spatial distribution functions and structure factors that allows us to characterize the morphology of the polar and nonpolar domains present in this family of liquids. The size of the polar regions depends on the anion size, whereas the morphology of the nonpolar domains is anion-independent. Furthermore, the surface ordering properties of the ionic liquids and charge and density profiles were also studied using molecular simulations. The surface tension of the liquid–vapor interfaces of these ionic liquids was also predicted from our molecular simulations. In addition, microscopic structural analysis of orientational ordering at the interface and density profiles along the direction normal to the interface suggest that the alkyl chains of the cation tend to protrude toward the vacuum, and the presence of the interface leads to a strong organization of the liquid phase in the region close to the interface. In the interfacial area, the polar regions of the ionic liquids are more structured than those in the bulk phase, whereas the opposite behavior is observed for the nonpolar regions.
PB ACS Publications
SN 1520-6106
YR 2014
FD 2014-01-02
LK https://hdl.handle.net/10347/39099
UL https://hdl.handle.net/10347/39099
LA eng
DS Minerva
RD 27 abr 2026